4008-41-7 (C44H83N5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC=CCCCCCCCC1=NCCN1CCNCCN2CCN=C2CCCCCCCC=CCCCCCCCC

InChI

InChI=1S/C44H83N5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-46-37-41-48(43)39-35-45-36-40-49-42-38-47-44(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45H,3-16,21-42H2,1-2H3

InChIKey

SHYGBSBJZGNMJT-UHFFFAOYSA-N

Compound name

2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)-N-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethyl]ethanamine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	682.672136	283.1
[M+Na]+	704.654078	275.6
[M-H]-	680.657584	278.3
[M+NH4]+	699.698683	280.3
[M+K]+	720.628018	264.7
[M+H-H2O]+	664.662120	267.5
[M+HCOO]-	726.663061	292.1
[M+CH3COO]-	740.678711	283.3
[M+Na-2H]-	702.639526	268.7
[M]+	681.66431142	291.7
[M]-	681.66540858	291.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

682.672136

283.1

[M+Na]+

704.654078

275.6

[M-H]-

680.657584

278.3

[M+NH4]+

699.698683

280.3

[M+K]+

720.628018

264.7

[M+H-H2O]+

664.662120

267.5

[M+HCOO]-

726.663061

292.1

[M+CH3COO]-

740.678711

283.3

[M+Na-2H]-

702.639526

268.7

[M]+

681.66431142

291.7

[M]-

681.66540858

291.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4008-41-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe